REMARK Name = BDB026594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.588 -1.327 0.197 0.00 0.00 +0.255 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.685 -1.788 -0.773 0.00 0.00 +0.239 C ATOM 3 N LIG 1 -4.848 -1.080 -0.847 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -5.527 -1.492 -1.479 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.555 -2.772 -1.503 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -5.378 -0.055 0.070 0.00 0.00 +0.164 C BRANCH 6 7 ATOM 7 C LIG 1 -6.714 -0.563 0.697 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -7.329 -1.621 -0.010 0.00 0.00 -0.286 N ATOM 9 C LIG 1 -8.794 -1.632 -0.094 0.00 0.00 +0.164 C ATOM 10 C LIG 1 -9.270 -2.236 1.218 0.00 0.00 +0.065 C ATOM 11 C LIG 1 -8.243 -3.351 1.415 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -6.991 -2.903 0.621 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -7.179 -0.086 1.729 0.00 0.00 -0.274 OA BRANCH 9 14 ATOM 14 C LIG 1 -9.522 -0.344 -0.530 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -10.394 -0.529 -1.592 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -10.378 -1.409 -2.086 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -9.338 0.755 -0.019 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -10.947 0.606 -2.298 0.00 0.00 +0.139 C BRANCH 18 19 ATOM 19 C LIG 1 -12.177 1.180 -1.647 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -12.193 2.519 -1.236 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -13.350 3.087 -0.695 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -14.516 2.326 -0.539 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -14.493 0.980 -0.933 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -13.338 0.413 -1.483 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -15.725 2.941 0.022 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -15.901 3.718 1.163 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -14.868 4.093 2.164 0.00 0.00 +0.067 C ATOM 28 N LIG 1 -17.197 4.179 1.367 0.00 0.00 -0.252 NA ATOM 29 C LIG 1 -17.978 3.742 0.406 0.00 0.00 +0.156 A ATOM 30 S LIG 1 -17.235 2.777 -0.794 0.00 0.00 -0.075 S ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 9 14 BRANCH 11 31 ATOM 31 O LIG 1 -8.757 -4.556 0.851 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -9.470 -4.868 1.434 0.00 0.00 +0.210 HD ENDBRANCH 11 31 ENDBRANCH 6 7 BRANCH 6 33 ATOM 33 C LIG 1 -5.496 1.330 -0.643 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -4.096 1.828 -1.059 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -6.085 2.389 0.311 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -6.368 1.262 -1.909 0.00 0.00 +0.013 C ENDBRANCH 6 33 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 O LIG 1 -1.278 -1.684 -0.215 0.00 0.00 -0.368 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.926 -3.042 0.063 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 C LIG 1 -0.209 -3.664 -1.140 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 1.137 -3.197 -1.310 0.00 0.00 -0.375 OA BRANCH 40 41 ATOM 41 C LIG 1 1.208 -1.868 -1.843 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 2.629 -1.591 -2.344 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 3.490 -1.072 -1.324 0.00 0.00 -0.376 OA BRANCH 43 44 ATOM 44 C LIG 1 3.878 -2.056 -0.358 0.00 0.00 +0.175 C BRANCH 44 45 ATOM 45 C LIG 1 4.905 -1.410 0.586 0.00 0.00 +0.112 C BRANCH 45 49 ATOM 46 N LIG 1 8.376 -2.013 1.486 0.00 0.00 -0.283 N ATOM 47 C LIG 1 7.558 -0.982 2.143 0.00 0.00 +0.125 C ATOM 48 C LIG 1 6.208 -1.546 2.638 0.00 0.00 +0.103 C ATOM 49 N LIG 1 5.428 -2.308 1.633 0.00 0.00 -0.297 NA ATOM 50 C LIG 1 6.314 -3.367 1.100 0.00 0.00 +0.103 C ATOM 51 C LIG 1 7.667 -2.879 0.532 0.00 0.00 +0.125 C BRANCH 46 57 ATOM 52 C LIG 1 13.700 -0.096 0.148 0.00 0.00 +0.123 A ATOM 53 C LIG 1 12.632 0.186 1.012 0.00 0.00 +0.077 A ATOM 54 C LIG 1 11.506 -0.648 0.953 0.00 0.00 +0.115 A ATOM 55 C LIG 1 11.492 -1.710 0.068 0.00 0.00 +0.157 A ATOM 56 O LIG 1 10.295 -2.345 0.203 0.00 0.00 -0.424 OA ATOM 57 C LIG 1 9.635 -1.624 1.165 0.00 0.00 +0.291 A ATOM 58 C LIG 1 12.534 -2.041 -0.783 0.00 0.00 +0.052 A ATOM 59 N LIG 1 10.327 -0.613 1.651 0.00 0.00 -0.195 NA ATOM 60 C LIG 1 13.652 -1.200 -0.718 0.00 0.00 +0.049 A BRANCH 52 61 ATOM 61 O LIG 1 14.863 0.626 0.082 0.00 0.00 -0.486 OA BRANCH 61 62 ATOM 62 C LIG 1 14.790 1.975 0.557 0.00 0.00 +0.284 C BRANCH 62 66 ATOM 63 C LIG 1 18.301 4.110 -0.636 0.00 0.00 +0.138 A ATOM 64 C LIG 1 17.009 4.495 -0.980 0.00 0.00 +0.156 A ATOM 65 N LIG 1 15.883 3.837 -0.612 0.00 0.00 -0.253 NA ATOM 66 C LIG 1 16.040 2.717 0.136 0.00 0.00 +0.079 A ATOM 67 C LIG 1 17.296 2.260 0.531 0.00 0.00 +0.030 A ATOM 68 C LIG 1 18.437 2.965 0.140 0.00 0.00 +0.049 A BRANCH 63 70 ATOM 69 C LIG 1 20.627 4.578 -0.677 0.00 0.00 +0.277 C ATOM 70 O LIG 1 19.311 4.898 -1.107 0.00 0.00 -0.494 OA ENDBRANCH 63 70 ENDBRANCH 62 66 ENDBRANCH 61 62 ENDBRANCH 52 61 ENDBRANCH 46 57 ENDBRANCH 45 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 24